[2-(3,4-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate

C17H15F2NO5 — CID 2338093

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C17H15F2NO5/c1-23-14-6-3-10(7-15(14)24-2)17(22)25-9-16(21)20-11-4-5-12(18)13(19)8-11/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyGRFHCQSNMGJKQK-UHFFFAOYSA-N
MW351.31 g/mol
LogP2.78
Rot. Bonds6

About [2-(3,4-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate (PubChem CID 2338093) has the molecular formula C17H15F2NO5 and a molecular weight of 351.31 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
PubChem CID2338093
Molecular FormulaC17H15F2NO5
Molecular Weight351.31 g/mol
Exact Mass351.09
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C17H15F2NO5/c1-23-14-6-3-10(7-15(14)24-2)17(22)25-9-16(21)20-11-4-5-12(18)13(19)8-11/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyGRFHCQSNMGJKQK-UHFFFAOYSA-N
XLogP2.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3,4-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,5-Trimethoxybenzanilide
CID 305103
3,4,5-Trimethoxy-N-(2-methoxyphenyl)benzamide
CID 199280
N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 958579
2-[Ethyl(phenyl)amino]-2-oxoethyl 1,3-benzodioxole-5-carboxylate
CID 2343006
2-Oxo-2-(phenylamino)ethyl 1,3-benzodioxole-5-carboxylate
CID 2369043
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2394109
[2-(2-Chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556882
2-[(4-Ethoxyphenyl)amino]-2-oxoethyl 1,3-benzodioxole-5-carboxylate
CID 2556986
[2-(4-Fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580276
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate
CID 3324537
4-({[3-(Trifluoromethyl)phenyl]carbamoyl}methoxy)benzoic acid
CID 3790288
[1-(4-Ethylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 4564616

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate (CID 2338093) is [2-(3,4-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1OC.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The InChIKey is GRFHCQSNMGJKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO5/c1-23-14-6-3-10(7-15(14)24-2)17(22)25-9-16(21)20-11-4-5-12(18)13(19)8-11/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate has a molecular weight of 351.31 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 2338093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).